GENERAL INFO

Title: 000067012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Cl 1 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1202.55822391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3250 1.4320 -0.0079 1.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6622 -112.0920 -113.3424 -2.1269 -0.0034 -0.0381

JOB |

Energies

Energy Value Units
SCF Done: -1202.55827288 Eh
Zero-point correction 0.184254 Eh
Thermal correction to Energy 0.197880 Eh
Thermal correction to Enthalpy 0.198824 Eh
Thermal correction to Gibbs Free Energy 0.143749 Eh
Sum of electronic and zero-point Energies -1202.374019 Eh
Sum of electronic and thermal Energies -1202.360393 Eh
Sum of electronic and thermal Enthalpies -1202.359449 Eh
Sum of electronic and thermal Free Energies -1202.414523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2642 -1.4446 0.0082 1.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6756 -112.0277 -113.3437 3.6181 -0.0055 -0.0393

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